Others

Program

The program package is written in the C and F90 languages, including one makefile

  makefile,

34 header files

  BandDispersion.h Circular_Search.h EigenValue_Problem.h Eigen_HH.h GetOrbital.h
  Inputtools.h Tools_BandCalc.h Tools_Search.h exx.h exx_debug.h exx_def_openmx.h
  exx_file_eri.h exx_file_overlap.h exx_index.h exx_interface_openmx.h
  exx_log.h exx_rhox.h exx_step1.h exx_step2.h exx_vector.h exx_xc.h f77func.h
  jx.h jx_LNO.h jx_config.h jx_quicksort.h jx_tools.h jx_total_mem.h
  lapack_prototypes.h mimic_sse.h openmx_common.h read_scfout.h tran_prototypes.h
  tran_variables.h

and 350 routines

   ADIIS_Mixing_DM.c ADenBand.c Allocate_Arrays.c AngularF.c BandDispersion.c Band_DFT_Col.c
   Band_DFT_Col_NEGF.c Band_DFT_Col_Optical_ScaLAPACK.c Band_DFT_Dosout.c Band_DFT_MO.c
   Band_DFT_NonCol.c Band_DFT_NonCol_GB.c Band_DFT_NonCol_Optical.c Band_DFT_kpath.c
   Band_DFT_kpath_LNO.c Band_Dispersion.c Bench_MatMul.c BentNT.c BroadCast_ComplexMatrix.c
   BroadCast_ReMatrix.c Calc_optical.c Circular_Search.c Cluster_DFT_Col.c Cluster_DFT_Dosout.c
   Cluster_DFT_LNO.c Cluster_DFT_NonCol.c Cluster_DFT_ON2.c Cluster_DFT_OptOrb.c
   Cluster_DFT_Optical.c Cluster_DFT_Optical_ScaLAPACK.c Cluster_DFT_ScaLAPACK.c Cont_Matrix0.c
   Cont_Matrix1.c Cont_Matrix2.c Cont_Matrix3.c Cont_Matrix4.c Contract_Hamiltonian.c
   Contract_iHNL.c Coulomb_Interaction.c Cutoff.c DFT.c DFTD3vdW_init.c DFTDvdW_init.c
   DIIS_Mixing_DM.c DIIS_Mixing_Rhok.c Divide_Conquer.c Divide_Conquer_Dosout.c
   Divide_Conquer_LNO.c DosMain.c Dr_KumoF.c Dr_RadialF.c Dr_VH_AtomF.c Dr_VNAF.c
   EGAC_DFT.c Eff_Hub_Pot.c EigenBand_lapack.c EigenValue_Problem.c Eigen_HH.c Eigen_PHH.c 
   Eigen_PReHH.c Eigen_lapack.c Eigen_lapack2.c Eigen_lapack3.c Embedded_GFM.c EulerAngle_Spin.c 
   FT_NLP.c FT_PAO.c FT_ProExpn_VNA.c FT_ProductPAO.c FT_VNA.c FermiLoop.c File_CntCoes.c
   Find_CGrids.c Force.c Force_test.c Free_Arrays.c Fuzzy_Weight.c GR_Pulay_DM.c Gaunt.c
   Gauss_Legendre.c Generate_Wannier.c Generating_MP_Special_Kpt.c GetOrbital.c 
   Get_Cnt_Orbitals.c Get_Cnt_dOrbitals.c Get_OneD_HS_Col.c Get_Orbitals.c Get_dOrbitals.c
   GridCalc.c Hamiltonian_Band.c Hamiltonian_Band_NC.c Hamiltonian_Band_NC_Hs2.c
   Hamiltonian_Cluster.c Hamiltonian_Cluster_Hs.c Hamiltonian_Cluster_NC.c
   Hamiltonian_Cluster_NC_Hs2.c Hamiltonian_Cluster_SO.c Hamiltonian_NC_Hs2.c
   Init_List_YOUSO.c Initial_CntCoes.c Initial_CntCoes2.c Input_std.c Inputtools.c
   Inputtools_kSpin.c Kerker_Mixing_Rhok.c Krylov.c KumoF.c LNO.c LU_inverse.c
   Lapack_LU_inverse.c MD_pac.c MTRAN_EigenChannel.c Make_Comm_Worlds.c Make_FracCoord.c
   Make_InputFile_with_FinalCoord.c Maketest.c Matrix_Band_LNO.c Memory_Leak_test.c
   Merge_LogFile.c Mio_tester.c Mio_tester2.c Mixing_DM.c Mixing_H.c Mixing_V.c
   MulPCalc.c MulPOnly.c Mulliken_Charge.c NBO_Cluster.c NBO_Krylov.c NabraMatrixElements.c
   Nonlocal_Basis.c Nonlocal_RadialF.c Occupation_Number_LDA_U.c Opt_Contraction.c
   OpticalConductivityMain.c Orbital_Moment.c OutData.c OutData_Binary.c Output_CompTime.c
   Output_Energy_Decomposition.c Overlap_Band.c Overlap_Band_NC_Ss2.c Overlap_Cluster.c
   Overlap_Cluster_LNO.c Overlap_Cluster_NC_Ss2.c Overlap_Cluster_Ss.c PhiF.c
   Poisson.c Poisson_ESM.c Population_Analysis_Wannier.c Population_Analysis_Wannier2.c
   Pot_NeutralAtom.c PrintMemory.c PrintMemory_Fix.c QuickSort.c RF_BesselF.c
   RadialF.c ReLU_inverse.c RestartFileDFT.c Runtest.c SCF2File.c SetPara_DFT.c
   Set_Aden_Grid.c Set_Allocate_Atom2CPU.c Set_ContMat_Cluster_LNO.c Set_CoreHoleMatrix.c
   Set_Density_Grid.c Set_Hamiltonian.c Set_Initial_DM.c Set_Nonlocal.c Set_OLP_Kin.c
   Set_OLP_p.c Set_Orbitals_Grid.c Set_ProExpn_VNA.c Set_Vpot.c Set_XC_Grid.c
   Set_dOrbitals_Grid.c Show_DFT_DATA.c SigmaEK.c Simple_Mixing_DM.c Smoothing_Func.c 
   Spherical_Bessel.c Stress.c Stress_test.c TRAN_Add_ADensity_Lead.c TRAN_Add_Density_Lead.c
   TRAN_Allocate.c TRAN_Allocate_NC.c TRAN_Apply_Bias2e.c TRAN_Band.c TRAN_Band_Col.c 
   TRAN_CDen_Main.c TRAN_Calc_CentGreen.c TRAN_Calc_CentGreenLesser.c TRAN_Calc_CurrentDensity.c
   TRAN_Calc_GridBound.c TRAN_Calc_Hopping_G.c TRAN_Calc_OneTransmission.c TRAN_Calc_SelfEnergy.c
   TRAN_Calc_SurfGreen.c TRAN_Calc_SurfGreen_Sanvito.c TRAN_Channel_Functions.c TRAN_Channel_Output.c
   TRAN_Check_Input.c TRAN_Check_Region.c TRAN_Check_Region_Lead.c TRAN_Credit.c TRAN_DFT.c
   TRAN_DFT_Dosout.c TRAN_DFT_NC.c TRAN_Deallocate_Electrode_Grid.c TRAN_Deallocate_RestartFile.c
   TRAN_Distribute_Node.c TRAN_Input_std.c TRAN_Input_std_Atoms.c TRAN_Input_std_Atoms0.c
   TRAN_Input_std_Atoms2.c TRAN_Main_Analysis.c TRAN_Main_Analysis_NC.c TRAN_Output_HKS.c
   TRAN_Output_HKS_Write_Grid.c TRAN_Output_Trans_HS.c TRAN_Poisson.c TRAN_Print.c TRAN_Print_Grid.c
   TRAN_Read.c TRAN_RestartFile.c TRAN_Set_CentOverlap.c TRAN_Set_CentOverlap_NC.c 
   TRAN_Set_Electrode_Grid.c TRAN_Set_IntegPath.c TRAN_Set_MP.c TRAN_Set_SurfOverlap.c
   TRAN_Set_SurfOverlap_NC.c TRAN_Set_Value.c TRAN_adjust_Ngrid.c Tetrahedron_Blochl.c Timetool.c
   Tools_BandCalc.c Tools_Search.c Total_Energy.c Unfolding_Bands.c VH_AtomF.c VNAF.c 
   Voronoi_Charge.c Voronoi_Orbital_Moment.c XANES0.c XC_CA_LSDA.c XC_Ceperly_Alder.c XC_EX.c
   XC_PBE.c XC_PW92C.c Z2FH.c add_gcube.c analysis_example.c bandgnu13.c bin2txt.c calB.c
   check_lead.c cube2xsf.c dampingF.c deri_dampingF.c diff_gcube.c diff_geo.c dtime.c esp.c
   example_mpi_spawn.c expao.c exx.c exx_debug.c exx_file_eri.c exx_file_overlap.c exx_index.c
   exx_interface_openmx.c exx_log.c exx_rhox.c exx_step1.c exx_step2.c exx_vector.c exx_xc.c
   find_Emin.c find_Emin0.c find_Emin2.c find_Emin_withS.c frac2xyz.c gcube2oned.c gen_defile.c
   init.c init_alloc_first.c intensity_map.c io_tester.c iterout.c iterout_md.c jx.c jx_LNO.c
   jx_band_indiv.c jx_band_psum.c jx_cluster.c jx_config.c jx_quicksort.c jx_tools.c kSpin.c
   lapack_dstedc1.c lapack_dstedc2.c lapack_dstedc3.c lapack_dstegr1.c lapack_dstegr2.c
   lapack_dstegr3.c lapack_dsteqr1.c lapack_dstevx1.c lapack_dstevx2.c lapack_dstevx3.c
   lapack_dstevx4.c lapack_dstevx5.c malloc_multidimarray.c md2axsf.c mimic_sse.c mpao.c
   mpi_multi_world.c mpi_multi_world2.c mpi_non_blocking.c neb.c neb_check.c neb_run.c
   openmx.c openmx_common.c outputfile1.c pdb2pao.c polB.c read_scfout.c readfile.c rmmpi.c
   rot.c test_mpi.c test_mpi2.c test_mpi3.c test_mpi4.c test_openmp.c test_openmp2.c
   test_openmp3.c tp.c truncation.c unit2xyz.c xyz2spherical.c zero_cfrac.c zero_fermi.c
   elpa1.f90 get_elpa_row_col_comms.f90 solve_evp_complex.f90 solve_evp_real.f90

In addition, the following library packages are linked:

  lapack,
  blas,
  fftw,
  MPICH2 or OpenMP

Copyright of the program package

The distribution of this program package follows the practice of the GNU General Public License version 3 (GPLv3) [102]. Moreover, the author, Taisuke Ozaki, possesses the copyright of the original version of this program package. We cannot offer any guarantee in your use of this program package. However, when you report program bugs, we will cooperate and work well as much as possible together with you to remove the problems.

Acknowledgment

One of us (T.O.) would like to thank many colleagues in JRCAT, RICS-AIST, JAIST, and ISSP for helpful their suggestions and comments. One of us (T.O.) was partly supported by the following national projects: SYNAF-NEDO [154], ACT-JST [155], NAREGI [156], CREST-JST [157], MEXT [158], CMSI [159], NEDO-ChouChou [160] and CDMSI [161]